Dissociation of H2O at the vacancies of single-layer MoS2
| buir.contributor.author | Çıracı, Salim | |
| buir.contributor.orcid | Çıracı, Salim|0000-0001-8023-9860 | |
| dc.citation.epage | 195410-6 | en_US |
| dc.citation.issueNumber | 19 | en_US |
| dc.citation.spage | 195410-1 | en_US |
| dc.citation.volumeNumber | 85 | en_US |
| dc.contributor.author | Ataca, C. | en_US |
| dc.contributor.author | Çıracı, Salim | en_US |
| dc.date.accessioned | 2016-02-08T09:46:49Z | |
| dc.date.available | 2016-02-08T09:46:49Z | |
| dc.date.issued | 2012 | en_US |
| dc.department | Department of Physics | en_US |
| dc.department | Institute of Materials Science and Nanotechnology (UNAM) | en_US |
| dc.description.abstract | Based on first-principles density functional theory and finite temperature molecular dynamics calculations, we predict that H 2O can be dissociated into its constituents O and H at specific vacancy defects of single-layer MoS 2 honeycomb structure, which subsequently are bound to fourfolded Mo and twofolded S atoms surrounding the vacancy, respectively. This exothermic and spontaneous process occurs, since the electronegativity and ionization energy of Mo are smaller than those of H. Once desorbed from twofolded S atoms, H atoms migrate readily on the MoS 2 surface and eventually form free H 2 molecules to be released from the surface. Present results are critical for acquiring clean and sustainable energy from hydrogen. © 2012 American Physical Society. | en_US |
| dc.description.provenance | Made available in DSpace on 2016-02-08T09:46:49Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2012 | en |
| dc.identifier.doi | 10.1103/PhysRevB.85.195410 | en_US |
| dc.identifier.eissn | 1097-0215 | |
| dc.identifier.issn | 0020-7136 | |
| dc.identifier.uri | http://hdl.handle.net/11693/21476 | |
| dc.language.iso | English | en_US |
| dc.publisher | American Physical Society | en_US |
| dc.relation.isversionof | http://dx.doi.org/10.1103/PhysRevB.85.195410 | en_US |
| dc.source.title | Physical Review B - Condensed Matter and Materials Physics | en_US |
| dc.title | Dissociation of H2O at the vacancies of single-layer MoS2 | en_US |
| dc.type | Article | en_US |
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